(1R,5S,6S)-6-(3,3-diphenylpiperidine-1-carbonyl)-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 820008
• 分子式: C23H26N2O
• 平均质量: 346.46534
• 单一同位素质量: 346.20451346
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O/c26-22(21-19-14-24-15-20(19)21)25-13-7-12-23(16-25,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,19-21,24H,7,12-16H2/t19-,20+,21+
• InChIKey: BJYPKDOEXRPQSC-AERCQKQUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-(3,3-diphenylpiperidine-1-carbonyl)-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-(3,3-diphenylpiperidine-1-carbonyl)-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r*)-6-[(3,3-diphenylpiperidin-1-yl)carbonyl]-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.48072723
• LogD (pH = 7.4): -0.31277898
• Log P: 2.7586718
• 摩尔折射率: 114.326 cm^3
• 极化性: 40.757175 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.88
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3